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Ce6DyOs4

Alexandria ALEX

Alex-ID: agm003662622 · Space group: I-42m (#121)

Basic Information

Formula
Ce6DyOs4
Alex-ID
agm003662622
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
279.48
ų
Cell a
7.3534
Å
Cell b
7.3534
Å
Cell c
7.3534
Å
α angle
89.33
°
β angle
120.39
°
γ angle
120.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6DyOs4
Ce
6.00 · 54.5%
Dy
1.00 · 9.1%
Os
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-85.9403
eV
Raw total energy
-85.9403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7067
Total magnetisation
0.0176
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

CeDyOs Ce4Os3 Ce7Os3

Computed at

2022-04-08 11:06:23.267069

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003662622).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003662622
data_agm003662622
_cell_length_a     7.35343
_cell_length_b     7.35343
_cell_length_c     7.35343
_cell_angle_alpha  89.32598
_cell_angle_beta   120.38990
_cell_angle_gamma  120.38990
_cell_volume       279.48301
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 1.00000 0.87643 0.54033 1.00000
  Ce2 Ce 1.00000 0.54033 0.87643 1.00000
  Ce3 Ce 0.66391 0.12357 0.12357 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.33609 0.45967 0.45967 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Os1 Os 1.00000 0.23302 0.63195 1.00000
  Os2 Os 0.60107 0.36805 0.36805 1.00000
  Os3 Os 1.00000 0.63195 0.23302 1.00000
  Os4 Os 0.39893 0.76698 0.76698 1.00000
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